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- ChemComp-LWQ: ~{N}2,~{N}6-bis(1-methylquinolin-1-ium-3-yl)pyridine-2,6-dicarboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: LWQ
NameName: ~{N}2,~{N}6-bis(1-methylquinolin-1-ium-3-yl)pyridine-2,6-dicarboxamide

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Chemical information

Composition
Formula: C27H23N5O2 / Number of atoms: 57 / Formula weight: 449.504 / Formal charge: 2
Others

6sx3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LWQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6SX3
History
Create componentSep 24, 2019
Initial releaseDec 11, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / Nikkaji / PubChem / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385C[n+]1cc(NC(=O)c2cccc(n2)C(=O)Nc3cc4ccccc4[n+](C)c3)cc5ccccc15
OpenEye OEToolkits 2.0.7C[n+]1cc(cc2c1cccc2)NC(=O)c3cccc(n3)C(=O)Nc4cc5ccccc5[n+](c4)C

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SMILES CANONICAL

CACTVS 3.385C[n+]1cc(NC(=O)c2cccc(n2)C(=O)Nc3cc4ccccc4[n+](C)c3)cc5ccccc15
OpenEye OEToolkits 2.0.7C[n+]1cc(cc2c1cccc2)NC(=O)c3cccc(n3)C(=O)Nc4cc5ccccc5[n+](c4)C

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InChI

InChI 1.03InChI=1S/C27H21N5O2/c1-31-16-20(14-18-8-3-5-12-24(18)31)28-26(33)22-10-7-11-23(30-22)27(34)29-21-15-19-9-4-6-13-25(19)32(2)17-21/h3-17H,1-2H3/p+2

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InChIKey

InChI 1.03KPOOEJJPTYXNTN-UHFFFAOYSA-P

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PDB entries

Showing all 2 items

PDB-6sx3:
Intercalation of heterocyclic ligand between quartets in G-rich tetrahelical structure

PDB-9gvv:
Quadruplex-duplex hybrid (QDH) complex with 360A from PIM1 oncogene.

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